#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:47:01 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061052
loop_
_publ_author_name
'Naskar, Tilak'
'Pal, Nabhendu'
'Majumdar, Amit'
_publ_section_title
;
 Synthesis and redox reactions of binuclear zinc(ii)--thiolate complexes
 with elemental sulfur
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22406
_journal_page_last               22416
_journal_paper_doi               10.1039/D1NJ03012D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C46 H54 N10 O3 S Zn2, 2(Cl O4)'
_chemical_formula_sum            'C46 H54 Cl2 N10 O11 S Zn2'
_chemical_formula_weight         1156.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0208(3)
_cell_length_b                   22.8093(6)
_cell_length_c                   15.7151(4)
_cell_measurement_reflns_used    22642
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.31
_cell_volume                     4998.3(2)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2015)'
_diffrn_ambient_temperature      145.35
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51805
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.722
_diffrn_reflns_theta_min         2.211
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1419 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.7841.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.696
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9461
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0896P)²+20.4160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.1974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8171
_reflns_number_total             9461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03012d2.cif
_cod_data_source_block           Zn2mercaptopropionic
_cod_depositor_comments
'Adding full bibliography for 7061049--7061056.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7061052
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.798
_shelx_estimated_absorpt_t_min   0.765
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All S(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46B-C45 \\sim C46A-C45
 with sigma of 0.02
 N8-C32A \\sim N8-C32B
 with sigma of 0.02
 N3-C11 \\sim N8-C32A \\sim N8-C32B
 with sigma of 0.02
 C12-C11 \\sim C32A-C33A \\sim C32B-C33B
 with sigma of 0.02
 Cl2-O10A \\sim Cl2-O10B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C45) = Uanis(C46A) = Uanis(C46B)
Uanis(O7B) = Uanis(O7A) = Uanis(O6A) = Uanis(O6B)
Uanis(C33A) = Uanis(C32A)
Uanis(C25) = Uanis(C33B) = Uanis(C32B)
Uanis(O10A) = Uanis(O10B)
4. Others
 Sof(C32B)=Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=Sof(O6B)=Sof(O7B)=Sof(O10B)=
 Sof(H1B)=1-FVAR(1)
 Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(H45A)=Sof(H45B)=Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(O6A)=Sof(O7A)=Sof(O10A)=
 Sof(H1A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C32A(H32A,H32B), C32B(H32C,H32D), C34(H34A,
 H34B), C42(H42A,H42B), C45(H45A,H45B), C45(H45C,H45D), C46A(H46A,H46B),
 C46B(H46C,H46D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40)
5.d Tetrahedral OH refined with riding coordinates:
 S1(H1A), S1(H1B)
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33A(H33A,H33B,H33C), C33B(H33D,
 H33E,H33F), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.44008(4) 0.78430(2) 0.40050(4) 0.03150(17) Uani 1 1 d . . . . .
Zn2 Zn 0.38291(4) 0.79171(2) 0.61315(4) 0.02971(17) Uani 1 1 d . . . . .
O1 O 0.4258(3) 0.82621(14) 0.5079(2) 0.0345(8) Uani 1 1 d . . . . .
O2 O 0.4069(3) 0.70363(15) 0.4388(2) 0.0426(9) Uani 1 1 d . . . . .
O3 O 0.3805(3) 0.70669(14) 0.5770(2) 0.0395(8) Uani 1 1 d . . . . .
N1 N 0.4840(3) 0.87987(19) 0.3618(3) 0.0356(9) Uani 1 1 d . . . . .
N2 N 0.3529(3) 0.79927(18) 0.2929(3) 0.0319(9) Uani 1 1 d . . . . .
N3 N 0.2925(3) 0.85623(19) 0.1861(3) 0.0387(10) Uani 1 1 d D . . . .
N4 N 0.5761(3) 0.7729(2) 0.3686(3) 0.0451(11) Uani 1 1 d . . . . .
N5 N 0.7184(4) 0.8083(3) 0.3467(5) 0.0711(19) Uani 1 1 d . . . . .
N6 N 0.3869(3) 0.89078(18) 0.6515(3) 0.0361(9) Uani 1 1 d . . . . .
N7 N 0.2443(3) 0.8087(2) 0.6340(3) 0.0420(10) Uani 1 1 d . . . . .
N8 N 0.1244(4) 0.8723(3) 0.6373(5) 0.081(2) Uani 1 1 d D . . . .
N9 N 0.4739(3) 0.79130(17) 0.7223(3) 0.0306(8) Uani 1 1 d . . . . .
N10 N 0.5485(3) 0.83697(19) 0.8360(3) 0.0366(9) Uani 1 1 d . . . . .
C1 C 0.4316(4) 0.8877(2) 0.5054(4) 0.0378(11) Uani 1 1 d . . . . .
H1 H 0.366461 0.901996 0.482572 0.045 Uiso 1 1 calc R . . . .
C2 C 0.5002(5) 0.9079(3) 0.4422(4) 0.0593(17) Uani 1 1 d . . . . .
H2A H 0.493407 0.950745 0.433982 0.071 Uiso 1 1 calc R . . . .
H2B H 0.566858 0.899967 0.466877 0.071 Uiso 1 1 calc R . . . .
C3 C 0.4102(5) 0.9017(3) 0.2991(4) 0.0554(17) Uani 1 1 d . . . . .
H3A H 0.439921 0.923648 0.254345 0.067 Uiso 1 1 calc R . . . .
H3B H 0.367976 0.928934 0.326819 0.067 Uiso 1 1 calc R . . . .
C4 C 0.3520(4) 0.8524(2) 0.2590(3) 0.0363(11) Uani 1 1 d . . . . .
C5 C 0.2905(3) 0.7653(2) 0.2376(3) 0.0326(10) Uani 1 1 d . . . . .
C6 C 0.2699(4) 0.7059(2) 0.2386(4) 0.0368(11) Uani 1 1 d . . . . .
H6 H 0.296510 0.681231 0.283666 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2089(4) 0.6839(3) 0.1711(4) 0.0430(13) Uani 1 1 d . . . . .
H7 H 0.193853 0.643312 0.169553 0.052 Uiso 1 1 calc R . . . .
C8 C 0.1692(4) 0.7201(3) 0.1057(4) 0.0485(14) Uani 1 1 d . . . . .
H8 H 0.126942 0.703597 0.060804 0.058 Uiso 1 1 calc R . . . .
C9 C 0.1892(4) 0.7796(3) 0.1037(4) 0.0447(13) Uani 1 1 d . . . . .
H9 H 0.161927 0.804202 0.058829 0.054 Uiso 1 1 calc R . . . .
C10 C 0.2515(4) 0.8012(2) 0.1711(3) 0.0372(11) Uani 1 1 d . . . . .
C11 C 0.2739(5) 0.9093(3) 0.1321(4) 0.0546(16) Uani 1 1 d D . . . .
H11A H 0.258066 0.897102 0.071837 0.065 Uiso 1 1 calc R . . . .
H11B H 0.332882 0.933332 0.135325 0.065 Uiso 1 1 calc R . . . .
C12 C 0.1939(6) 0.9456(4) 0.1590(6) 0.087(3) Uani 1 1 d D . . . .
H12A H 0.180224 0.977764 0.118206 0.130 Uiso 1 1 calc GR . . . .
H12B H 0.212372 0.961690 0.216130 0.130 Uiso 1 1 calc GR . . . .
H12C H 0.136538 0.921185 0.160224 0.130 Uiso 1 1 calc GR . . . .
C13 C 0.5744(5) 0.8744(3) 0.3200(7) 0.083(3) Uani 1 1 d . . . . .
H13A H 0.559563 0.873851 0.257054 0.100 Uiso 1 1 calc R . . . .
H13B H 0.616757 0.908324 0.335581 0.100 Uiso 1 1 calc R . . . .
C14 C 0.6230(4) 0.8192(3) 0.3495(5) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.6438(4) 0.7280(3) 0.3791(3) 0.0429(13) Uani 1 1 d . . . . .
C16 C 0.6320(4) 0.6692(3) 0.3927(4) 0.0492(14) Uani 1 1 d . . . . .
H16 H 0.570382 0.652338 0.394825 0.059 Uiso 1 1 calc R . . . .
C17 C 0.7153(5) 0.6356(3) 0.4032(4) 0.0561(16) Uani 1 1 d . . . . .
H17 H 0.710175 0.594471 0.411339 0.067 Uiso 1 1 calc R . . . .
C18 C 0.8066(5) 0.6606(3) 0.4020(4) 0.0544(16) Uani 1 1 d . . . . .
H18 H 0.861890 0.636803 0.414202 0.065 Uiso 1 1 calc R . . . .
C19 C 0.8173(5) 0.7181(3) 0.3839(5) 0.0612(18) Uani 1 1 d . . . . .
H19 H 0.878926 0.734855 0.381239 0.073 Uiso 1 1 calc R . . . .
C20 C 0.7339(4) 0.7517(3) 0.3693(4) 0.0536(16) Uani 1 1 d . . . . .
C21 C 0.7914(6) 0.8485(4) 0.3163(6) 0.085(3) Uani 1 1 d . . . . .
H21A H 0.835150 0.826932 0.281833 0.102 Uiso 1 1 calc R . . . .
H21B H 0.760293 0.880541 0.281088 0.102 Uiso 1 1 calc R . . . .
C22 C 0.8419(10) 0.8709(5) 0.3919(7) 0.121(4) Uani 1 1 d . . . . .
H22A H 0.891453 0.898255 0.376855 0.181 Uiso 1 1 calc GR . . . .
H22B H 0.872055 0.838564 0.425724 0.181 Uiso 1 1 calc GR . . . .
H22C H 0.797212 0.891557 0.425383 0.181 Uiso 1 1 calc GR . . . .
C23 C 0.4530(5) 0.9144(3) 0.5892(4) 0.0566(16) Uani 1 1 d . . . . .
H23A H 0.445231 0.957478 0.584271 0.068 Uiso 1 1 calc R . . . .
H23B H 0.520440 0.906136 0.611099 0.068 Uiso 1 1 calc R . . . .
C24 C 0.2911(5) 0.9151(3) 0.6375(6) 0.073(2) Uani 1 1 d . . . . .
H24A H 0.281635 0.934813 0.581119 0.087 Uiso 1 1 calc R . . . .
H24B H 0.281066 0.944186 0.682413 0.087 Uiso 1 1 calc R . . . .
C25 C 0.2202(4) 0.8642(3) 0.6405(6) 0.0695(19) Uani 1 1 d . . . . .
C26 C 0.1580(4) 0.7775(2) 0.6267(3) 0.0379(11) Uani 1 1 d . . . . .
C27 C 0.1399(4) 0.7176(3) 0.6177(4) 0.0443(13) Uani 1 1 d . . . . .
H27 H 0.190652 0.689862 0.619689 0.053 Uiso 1 1 calc R . . . .
C28 C 0.0442(4) 0.7003(3) 0.6057(4) 0.0536(16) Uani 1 1 d . . . . .
H28 H 0.029102 0.659909 0.597647 0.064 Uiso 1 1 calc R . . . .
C29 C -0.0292(5) 0.7406(3) 0.6054(5) 0.0618(18) Uani 1 1 d . . . . .
H29 H -0.093519 0.727022 0.596690 0.074 Uiso 1 1 calc R . . . .
C30 C -0.0136(5) 0.7986(4) 0.6170(5) 0.0661(19) Uani 1 1 d . . . . .
H30 H -0.064937 0.825777 0.617242 0.079 Uiso 1 1 calc R . . . .
C31 C 0.0820(4) 0.8166(3) 0.6286(4) 0.0526(15) Uani 1 1 d . . . . .
C32A C 0.0746(15) 0.9314(8) 0.6167(11) 0.087(5) Uani 0.489(12) 1 d D . P A 1
H32A H 0.117920 0.958567 0.590179 0.104 Uiso 0.489(12) 1 calc R . P A 1
H32B H 0.015697 0.925867 0.576940 0.104 Uiso 0.489(12) 1 calc R . P A 1
C32B C 0.0735(10) 0.9264(6) 0.6601(11) 0.0695(19) Uani 0.511(12) 1 d D . P A 2
H32C H 0.014051 0.916712 0.686010 0.083 Uiso 0.511(12) 1 calc R . P A 2
H32D H 0.114986 0.950971 0.700574 0.083 Uiso 0.511(12) 1 calc R . P A 2
C33A C 0.0510(13) 0.9543(9) 0.6997(10) 0.087(5) Uani 0.489(12) 1 d D . P A 1
H33A H 0.019880 0.992655 0.691145 0.130 Uiso 0.489(12) 1 calc GR . P A 1
H33B H 0.109963 0.958505 0.738571 0.130 Uiso 0.489(12) 1 calc GR . P A 1
H33C H 0.007472 0.927088 0.724520 0.130 Uiso 0.489(12) 1 calc GR . P A 1
C33B C 0.0511(9) 0.9568(6) 0.5769(11) 0.0695(19) Uani 0.511(12) 1 d D . P A 2
H33D H 0.009114 0.932016 0.538358 0.104 Uiso 0.511(12) 1 calc GR . P A 2
H33E H 0.110766 0.964491 0.551423 0.104 Uiso 0.511(12) 1 calc GR . P A 2
H33F H 0.018786 0.994025 0.586124 0.104 Uiso 0.511(12) 1 calc GR . P A 2
C34 C 0.4377(6) 0.8968(3) 0.7358(4) 0.0621(19) Uani 1 1 d . . . . .
H34A H 0.391726 0.906981 0.777217 0.075 Uiso 1 1 calc R . . . .
H34B H 0.484769 0.929171 0.735498 0.075 Uiso 1 1 calc R . . . .
C35 C 0.4885(4) 0.8418(2) 0.7633(3) 0.0354(11) Uani 1 1 d . . . . .
C36 C 0.5279(3) 0.7499(2) 0.7728(3) 0.0314(10) Uani 1 1 d . . . . .
C37 C 0.5388(4) 0.6900(2) 0.7615(3) 0.0357(11) Uani 1 1 d . . . . .
H37 H 0.507810 0.670362 0.712963 0.043 Uiso 1 1 calc R . . . .
C38 C 0.5965(4) 0.6602(2) 0.8239(4) 0.0428(12) Uani 1 1 d . . . . .
H38 H 0.604115 0.618967 0.818650 0.051 Uiso 1 1 calc R . . . .
C39 C 0.6440(4) 0.6891(3) 0.8945(4) 0.0456(13) Uani 1 1 d . . . . .
H39 H 0.683159 0.667148 0.935966 0.055 Uiso 1 1 calc R . . . .
C40 C 0.6354(4) 0.7489(3) 0.9052(3) 0.0414(12) Uani 1 1 d . . . . .
H40 H 0.668742 0.768763 0.952381 0.050 Uiso 1 1 calc R . . . .
C41 C 0.5757(4) 0.7783(2) 0.8438(3) 0.0335(10) Uani 1 1 d . . . . .
C42 C 0.5787(4) 0.8849(2) 0.8956(3) 0.0412(12) Uani 1 1 d . . . . .
H42A H 0.600246 0.868098 0.952438 0.049 Uiso 1 1 calc R . . . .
H42B H 0.523024 0.910596 0.902030 0.049 Uiso 1 1 calc R . . . .
C43 C 0.6593(5) 0.9214(3) 0.8655(4) 0.0600(17) Uani 1 1 d . . . . .
H43A H 0.637693 0.939212 0.809992 0.090 Uiso 1 1 calc GR . . . .
H43B H 0.714917 0.896320 0.859598 0.090 Uiso 1 1 calc GR . . . .
H43C H 0.677226 0.952401 0.907337 0.090 Uiso 1 1 calc GR . . . .
C44 C 0.3908(4) 0.6806(2) 0.5088(4) 0.0389(12) Uani 1 1 d . . . . .
C45 C 0.3788(7) 0.6144(3) 0.5097(5) 0.0697(19) Uani 1 1 d D . . . .
H45A H 0.311933 0.605372 0.520045 0.084 Uiso 0.489(12) 1 calc R . P A 1
H45B H 0.388407 0.599172 0.452154 0.084 Uiso 0.489(12) 1 calc R . P A 1
H45C H 0.311578 0.604847 0.488641 0.084 Uiso 0.511(12) 1 calc R . P A 2
H45D H 0.420305 0.597111 0.468944 0.084 Uiso 0.511(12) 1 calc R . P A 2
C46A C 0.4428(14) 0.5829(6) 0.5724(10) 0.0697(19) Uani 0.489(12) 1 d D . P A 1
H46A H 0.441882 0.602260 0.628701 0.084 Uiso 0.489(12) 1 calc R . P A 1
H46B H 0.508927 0.585594 0.556072 0.084 Uiso 0.489(12) 1 calc R . P A 1
C46B C 0.4022(15) 0.5860(6) 0.5943(8) 0.0697(19) Uani 0.511(12) 1 d D . P A 2
H46C H 0.351442 0.595260 0.631585 0.084 Uiso 0.511(12) 1 calc R . P A 2
H46D H 0.463539 0.601819 0.621806 0.084 Uiso 0.511(12) 1 calc R . P A 2
Cl1 Cl 0.75452(10) 0.97789(6) 0.59023(12) 0.0535(4) Uani 1 1 d . . . . .
O4 O 0.7884(4) 1.0366(2) 0.5958(4) 0.0802(16) Uani 1 1 d . . . . .
O5 O 0.7137(6) 0.9694(3) 0.5035(5) 0.128(3) Uani 1 1 d . . . . .
O6A O 0.6653(11) 0.9690(7) 0.6280(19) 0.086(4) Uani 0.489(12) 1 d . . P A 1
O6B O 0.6959(10) 0.9690(7) 0.6586(18) 0.086(4) Uani 0.511(12) 1 d . . P A 2
O7A O 0.825(2) 0.9343(8) 0.624(2) 0.086(4) Uani 0.489(12) 1 d . . P A 1
O7B O 0.831(2) 0.9376(8) 0.594(2) 0.086(4) Uani 0.511(12) 1 d . . P A 2
Cl2 Cl 0.87276(12) 0.47364(6) 0.36770(10) 0.0503(4) Uani 1 1 d D . . . .
O8 O 0.8396(4) 0.4238(2) 0.4072(4) 0.0846(17) Uani 1 1 d . . . . .
O9 O 0.9688(5) 0.4689(3) 0.3520(5) 0.108(2) Uani 1 1 d . . . . .
O10A O 0.81(2) 0.482(17) 0.289(13) 0.127(15) Uani 0.489(12) 1 d D . P A 1
O10B O 0.82(2) 0.478(16) 0.287(12) 0.127(15) Uani 0.511(12) 1 d D . P A 2
O11 O 0.8629(5) 0.5232(3) 0.4193(5) 0.100(2) Uani 1 1 d . . . . .
S1 S 0.41201(18) 0.50567(8) 0.58334(18) 0.0884(7) Uani 1 1 d . . . . .
H1A H 0.434516 0.490080 0.655579 0.106 Uiso 0.489(12) 1 calc R . P A 1
H1B H 0.416415 0.483340 0.652783 0.106 Uiso 0.511(12) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 98.10(15) . . ?
O1 Zn1 N1 79.92(15) . . ?
O1 Zn1 N2 122.13(16) . . ?
O1 Zn1 N4 117.02(18) . . ?
O2 Zn1 N1 177.18(16) . . ?
O2 Zn1 N2 105.59(16) . . ?
O2 Zn1 N4 102.03(18) . . ?
N2 Zn1 N1 77.20(15) . . ?
N2 Zn1 N4 108.49(18) . . ?
N4 Zn1 N1 77.24(17) . . ?
O1 Zn2 O3 98.27(15) . . ?
O1 Zn2 N6 80.23(15) . . ?
O1 Zn2 N7 115.85(18) . . ?
O1 Zn2 N9 119.24(15) . . ?
O3 Zn2 N6 178.51(16) . . ?
O3 Zn2 N7 103.85(17) . . ?
O3 Zn2 N9 102.95(16) . . ?
N7 Zn2 N6 76.84(17) . . ?
N9 Zn2 N6 77.89(15) . . ?
N9 Zn2 N7 112.98(18) . . ?
Zn1 O1 Zn2 126.15(17) . . ?
C1 O1 Zn1 116.7(3) . . ?
C1 O1 Zn2 116.3(3) . . ?
C44 O2 Zn1 135.4(3) . . ?
C44 O3 Zn2 134.4(3) . . ?
C2 N1 Zn1 102.1(3) . . ?
C2 N1 C3 119.5(5) . . ?
C2 N1 C13 111.5(6) . . ?
C3 N1 Zn1 107.9(3) . . ?
C3 N1 C13 108.0(6) . . ?
C13 N1 Zn1 107.0(4) . . ?
C4 N2 Zn1 118.3(3) . . ?
C4 N2 C5 106.1(4) . . ?
C5 N2 Zn1 135.5(3) . . ?
C4 N3 C10 107.1(4) . . ?
C4 N3 C11 126.5(5) . . ?
C10 N3 C11 126.4(5) . . ?
C14 N4 Zn1 117.6(4) . . ?
C14 N4 C15 105.7(5) . . ?
C15 N4 Zn1 135.0(4) . . ?
C14 N5 C21 127.4(6) . . ?
C20 N5 C14 107.3(5) . . ?
C20 N5 C21 125.1(6) . . ?
C23 N6 Zn2 100.2(3) . . ?
C24 N6 Zn2 109.5(4) . . ?
C24 N6 C23 112.6(5) . . ?
C34 N6 Zn2 109.0(3) . . ?
C34 N6 C23 106.4(5) . . ?
C34 N6 C24 117.7(6) . . ?
C25 N7 Zn2 116.8(4) . . ?
C25 N7 C26 105.6(5) . . ?
C26 N7 Zn2 136.1(4) . . ?
C25 N8 C31 106.8(6) . . ?
C25 N8 C32A 123.8(11) . . ?
C25 N8 C32B 127.2(8) . . ?
C31 N8 C32A 126.5(10) . . ?
C31 N8 C32B 124.4(8) . . ?
C35 N9 Zn2 117.3(3) . . ?
C35 N9 C36 105.3(4) . . ?
C36 N9 Zn2 137.4(3) . . ?
C35 N10 C41 107.0(4) . . ?
C35 N10 C42 126.2(4) . . ?
C41 N10 C42 126.8(4) . . ?
O1 C1 H1 106.4 . . ?
O1 C1 C2 111.2(5) . . ?
O1 C1 C23 113.6(5) . . ?
C2 C1 H1 106.4 . . ?
C23 C1 H1 106.4 . . ?
C23 C1 C2 112.2(5) . . ?
N1 C2 C1 113.1(5) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 C4 110.6(5) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N2 C4 N3 112.4(4) . . ?
N2 C4 C3 122.6(5) . . ?
N3 C4 C3 125.0(5) . . ?
C6 C5 N2 130.7(5) . . ?
C6 C5 C10 121.1(5) . . ?
C10 C5 N2 108.1(4) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.3(5) . . ?
C7 C6 H6 121.4 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.3(5) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(5) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.9 . . ?
C8 C9 C10 116.3(5) . . ?
C10 C9 H9 121.9 . . ?
N3 C10 C5 106.3(4) . . ?
N3 C10 C9 131.7(5) . . ?
C9 C10 C5 121.9(5) . . ?
N3 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
N3 C11 C12 112.6(5) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 110.0 . . ?
N1 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 N1 108.5(6) . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
N4 C14 N5 112.5(6) . . ?
N4 C14 C13 122.4(6) . . ?
N5 C14 C13 124.3(6) . . ?
N4 C15 C20 108.3(5) . . ?
C16 C15 N4 130.2(5) . . ?
C16 C15 C20 121.4(5) . . ?
C15 C16 H16 121.8 . . ?
C15 C16 C17 116.4(6) . . ?
C17 C16 H16 121.8 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.9(6) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 121.4 . . ?
C18 C19 C20 117.2(6) . . ?
C20 C19 H19 121.4 . . ?
N5 C20 C15 106.1(5) . . ?
N5 C20 C19 132.7(6) . . ?
C19 C20 C15 121.3(6) . . ?
N5 C21 H21A 110.8 . . ?
N5 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C22 C21 N5 104.7(8) . . ?
C22 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
C1 C23 N6 110.7(5) . . ?
C1 C23 H23A 109.5 . . ?
C1 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N6 C24 H24A 110.2 . . ?
N6 C24 H24B 110.2 . . ?
N6 C24 C25 107.4(5) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
N7 C25 N8 113.0(6) . . ?
N7 C25 C24 123.6(6) . . ?
N8 C25 C24 122.7(6) . . ?
C27 C26 N7 130.8(5) . . ?
C31 C26 N7 109.2(5) . . ?
C31 C26 C27 120.0(5) . . ?
C26 C27 H27 121.5 . . ?
C26 C27 C28 117.0(6) . . ?
C28 C27 H27 121.5 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.9(6) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 H30 121.8 . . ?
C29 C30 C31 116.5(7) . . ?
C31 C30 H30 121.8 . . ?
C26 C31 N8 105.3(5) . . ?
C26 C31 C30 122.4(6) . . ?
C30 C31 N8 132.1(6) . . ?
N8 C32A H32A 110.7 . . ?
N8 C32A H32B 110.7 . . ?
H32A C32A H32B 108.8 . . ?
C33A C32A N8 105.3(13) . . ?
C33A C32A H32A 110.7 . . ?
C33A C32A H32B 110.7 . . ?
N8 C32B H32C 111.0 . . ?
N8 C32B H32D 111.0 . . ?
H32C C32B H32D 109.0 . . ?
C33B C32B N8 103.8(11) . . ?
C33B C32B H32C 111.0 . . ?
C33B C32B H32D 111.0 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N6 C34 H34A 109.4 . . ?
N6 C34 H34B 109.4 . . ?
N6 C34 C35 111.2(5) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
N9 C35 N10 113.0(4) . . ?
N9 C35 C34 123.3(5) . . ?
N10 C35 C34 123.5(5) . . ?
C37 C36 N9 130.5(5) . . ?
C37 C36 C41 120.5(4) . . ?
C41 C36 N9 108.9(4) . . ?
C36 C37 H37 121.4 . . ?
C38 C37 C36 117.2(5) . . ?
C38 C37 H37 121.4 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(5) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 121.7 . . ?
C39 C40 C41 116.7(5) . . ?
C41 C40 H40 121.7 . . ?
N10 C41 C36 105.7(4) . . ?
C40 C41 N10 131.9(5) . . ?
C40 C41 C36 122.4(5) . . ?
N10 C42 H42A 109.1 . . ?
N10 C42 H42B 109.1 . . ?
N10 C42 C43 112.6(5) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 C45 116.8(5) . . ?
O3 C44 O2 126.8(5) . . ?
O3 C44 C45 116.3(5) . . ?
C44 C45 H45A 108.3 . . ?
C44 C45 H45B 108.3 . . ?
C44 C45 H45C 108.5 . . ?
C44 C45 H45D 108.5 . . ?
H45A C45 H45B 107.4 . . ?
H45C C45 H45D 107.5 . . ?
C46A C45 C44 115.9(8) . . ?
C46A C45 H45A 108.3 . . ?
C46A C45 H45B 108.3 . . ?
C46B C45 C44 115.3(7) . . ?
C46B C45 H45C 108.5 . . ?
C46B C45 H45D 108.5 . . ?
C45 C46A H46A 108.8 . . ?
C45 C46A H46B 108.8 . . ?
C45 C46A S1 113.9(10) . . ?
H46A C46A H46B 107.7 . . ?
S1 C46A H46A 108.8 . . ?
S1 C46A H46B 108.8 . . ?
C45 C46B H46C 109.4 . . ?
C45 C46B H46D 109.4 . . ?
C45 C46B S1 111.1(9) . . ?
H46C C46B H46D 108.0 . . ?
S1 C46B H46C 109.4 . . ?
S1 C46B H46D 109.4 . . ?
O4 Cl1 O5 106.5(4) . . ?
O4 Cl1 O6A 113.7(7) . . ?
O4 Cl1 O6B 107.5(7) . . ?
O4 Cl1 O7A 114.3(12) . . ?
O5 Cl1 O6A 95.4(11) . . ?
O5 Cl1 O7A 116.0(13) . . ?
O6A Cl1 O7A 109.6(9) . . ?
O6B Cl1 O5 119.3(8) . . ?
O7B Cl1 O4 111.3(10) . . ?
O7B Cl1 O5 100.1(14) . . ?
O7B Cl1 O6B 111.9(7) . . ?
O8 Cl2 O9 112.7(4) . . ?
O8 Cl2 O10A 108(10) . . ?
O8 Cl2 O10B 107(10) . . ?
O8 Cl2 O11 109.9(4) . . ?
O9 Cl2 O10A 110(10) . . ?
O9 Cl2 O10B 107(10) . . ?
O9 Cl2 O11 108.6(4) . . ?
O11 Cl2 O10A 108(10) . . ?
O11 Cl2 O10B 112(10) . . ?
C46A S1 H1A 109.5 . . ?
C46B S1 H1B 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.968(3) . ?
Zn1 O2 2.005(4) . ?
Zn1 N1 2.362(4) . ?
Zn1 N2 2.009(4) . ?
Zn1 N4 2.039(5) . ?
Zn2 O1 1.981(3) . ?
Zn2 O3 2.020(3) . ?
Zn2 N6 2.338(4) . ?
Zn2 N7 2.042(4) . ?
Zn2 N9 2.029(4) . ?
O1 C1 1.406(6) . ?
O2 C44 1.261(6) . ?
O3 C44 1.246(6) . ?
N1 C2 1.413(8) . ?
N1 C3 1.442(7) . ?
N1 C13 1.492(8) . ?
N2 C4 1.324(6) . ?
N2 C5 1.402(6) . ?
N3 C4 1.348(7) . ?
N3 C10 1.390(7) . ?
N3 C11 1.484(7) . ?
N4 C14 1.296(8) . ?
N4 C15 1.394(7) . ?
N5 C14 1.365(8) . ?
N5 C20 1.350(9) . ?
N5 C21 1.490(10) . ?
N6 C23 1.516(8) . ?
N6 C24 1.449(8) . ?
N6 C34 1.444(7) . ?
N7 C25 1.316(8) . ?
N7 C26 1.399(7) . ?
N8 C25 1.351(8) . ?
N8 C31 1.403(9) . ?
N8 C32A 1.536(14) . ?
N8 C32B 1.489(12) . ?
N9 C35 1.325(6) . ?
N9 C36 1.403(6) . ?
N10 C35 1.352(6) . ?
N10 C41 1.393(7) . ?
N10 C42 1.472(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.524(8) . ?
C1 C23 1.454(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.489(7) . ?
C5 C6 1.386(7) . ?
C5 C10 1.394(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.490(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.484(9) . ?
C15 C16 1.370(9) . ?
C15 C20 1.398(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.404(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.353(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.413(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.532(10) . ?
C26 C27 1.393(8) . ?
C26 C31 1.393(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.350(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(9) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.475(15) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.483(16) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.485(8) . ?
C36 C37 1.387(7) . ?
C36 C41 1.400(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.519(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.521(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 C46A 1.452(14) . ?
C45 C46B 1.485(13) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A S1 1.826(15) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B S1 1.847(14) . ?
Cl1 O4 1.422(5) . ?
Cl1 O5 1.435(7) . ?
Cl1 O6A 1.45(2) . ?
Cl1 O6B 1.43(3) . ?
Cl1 O7A 1.46(3) . ?
Cl1 O7B 1.41(2) . ?
Cl2 O8 1.398(5) . ?
Cl2 O9 1.399(6) . ?
Cl2 O10A 1.42(2) . ?
Cl2 O10B 1.42(2) . ?
Cl2 O11 1.406(5) . ?
S1 H1A 1.2000 . ?
S1 H1B 1.2000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 -32.6(6) . . . . ?
Zn1 O1 C1 C23 -160.3(4) . . . . ?
Zn1 O2 C44 O3 9.1(9) . . . . ?
Zn1 O2 C44 C45 -173.3(5) . . . . ?
Zn1 N1 C2 C1 -36.0(6) . . . . ?
Zn1 N1 C3 C4 -19.2(6) . . . . ?
Zn1 N1 C13 C14 -23.2(8) . . . . ?
Zn1 N2 C4 N3 178.5(3) . . . . ?
Zn1 N2 C4 C3 -2.3(7) . . . . ?
Zn1 N2 C5 C6 -2.2(8) . . . . ?
Zn1 N2 C5 C10 -178.2(4) . . . . ?
Zn1 N4 C14 N5 167.2(6) . . . . ?
Zn1 N4 C14 C13 -22.3(11) . . . . ?
Zn1 N4 C15 C16 21.9(10) . . . . ?
Zn1 N4 C15 C20 -161.1(5) . . . . ?
Zn2 O1 C1 C2 157.3(4) . . . . ?
Zn2 O1 C1 C23 29.5(6) . . . . ?
Zn2 O3 C44 O2 0.1(9) . . . . ?
Zn2 O3 C44 C45 -177.5(5) . . . . ?
Zn2 N6 C23 C1 40.6(5) . . . . ?
Zn2 N6 C24 C25 23.9(8) . . . . ?
Zn2 N6 C34 C35 12.1(7) . . . . ?
Zn2 N7 C25 N8 167.7(6) . . . . ?
Zn2 N7 C25 C24 -3.1(11) . . . . ?
Zn2 N7 C26 C27 14.9(9) . . . . ?
Zn2 N7 C26 C31 -164.5(5) . . . . ?
Zn2 N9 C35 N10 178.7(3) . . . . ?
Zn2 N9 C35 C34 3.5(7) . . . . ?
Zn2 N9 C36 C37 1.9(8) . . . . ?
Zn2 N9 C36 C41 -178.3(4) . . . . ?
O1 C1 C2 N1 48.2(7) . . . . ?
O1 C1 C23 N6 -49.6(7) . . . . ?
O2 C44 C45 C46A 123.8(11) . . . . ?
O2 C44 C45 C46B 154.4(11) . . . . ?
O3 C44 C45 C46A -58.3(12) . . . . ?
O3 C44 C45 C46B -27.8(13) . . . . ?
N1 C3 C4 N2 16.3(9) . . . . ?
N1 C3 C4 N3 -164.5(5) . . . . ?
N1 C13 C14 N4 31.9(12) . . . . ?
N1 C13 C14 N5 -158.7(8) . . . . ?
N2 C5 C6 C7 -175.8(5) . . . . ?
N2 C5 C10 N3 1.3(6) . . . . ?
N2 C5 C10 C9 177.6(5) . . . . ?
N4 C15 C16 C17 -178.2(6) . . . . ?
N4 C15 C20 N5 -4.6(8) . . . . ?
N4 C15 C20 C19 174.2(6) . . . . ?
N6 C24 C25 N7 -16.2(12) . . . . ?
N6 C24 C25 N8 173.9(8) . . . . ?
N6 C34 C35 N9 -11.5(9) . . . . ?
N6 C34 C35 N10 173.8(5) . . . . ?
N7 C26 C27 C28 -175.5(6) . . . . ?
N7 C26 C31 N8 0.0(7) . . . . ?
N7 C26 C31 C30 175.8(6) . . . . ?
N9 C36 C37 C38 -179.0(5) . . . . ?
N9 C36 C41 N10 0.9(5) . . . . ?
N9 C36 C41 C40 -179.5(5) . . . . ?
C2 N1 C3 C4 -135.0(6) . . . . ?
C2 N1 C13 C14 87.6(8) . . . . ?
C2 C1 C23 N6 -176.8(5) . . . . ?
C3 N1 C2 C1 82.8(7) . . . . ?
C3 N1 C13 C14 -139.1(7) . . . . ?
C4 N2 C5 C6 174.6(5) . . . . ?
C4 N2 C5 C10 -1.4(5) . . . . ?
C4 N3 C10 C5 -0.7(6) . . . . ?
C4 N3 C10 C9 -176.5(6) . . . . ?
C4 N3 C11 C12 -88.8(8) . . . . ?
C5 N2 C4 N3 1.0(6) . . . . ?
C5 N2 C4 C3 -179.7(5) . . . . ?
C5 C6 C7 C8 -0.7(8) . . . . ?
C6 C5 C10 N3 -175.2(5) . . . . ?
C6 C5 C10 C9 1.1(8) . . . . ?
C6 C7 C8 C9 0.8(9) . . . . ?
C7 C8 C9 C10 0.0(9) . . . . ?
C8 C9 C10 N3 174.3(6) . . . . ?
C8 C9 C10 C5 -1.0(8) . . . . ?
C10 N3 C4 N2 -0.2(6) . . . . ?
C10 N3 C4 C3 -179.5(6) . . . . ?
C10 N3 C11 C12 90.9(7) . . . . ?
C10 C5 C6 C7 -0.2(7) . . . . ?
C11 N3 C4 N2 179.6(5) . . . . ?
C11 N3 C4 C3 0.3(9) . . . . ?
C11 N3 C10 C5 179.6(5) . . . . ?
C11 N3 C10 C9 3.8(10) . . . . ?
C13 N1 C2 C1 -150.0(5) . . . . ?
C13 N1 C3 C4 96.1(7) . . . . ?
C14 N4 C15 C16 -174.0(7) . . . . ?
C14 N4 C15 C20 3.0(7) . . . . ?
C14 N5 C20 C15 4.4(9) . . . . ?
C14 N5 C20 C19 -174.3(8) . . . . ?
C14 N5 C21 C22 102.0(11) . . . . ?
C15 N4 C14 N5 -0.2(9) . . . . ?
C15 N4 C14 C13 170.3(8) . . . . ?
C15 C16 C17 C18 1.5(9) . . . . ?
C16 C15 C20 N5 172.6(6) . . . . ?
C16 C15 C20 C19 -8.5(10) . . . . ?
C16 C17 C18 C19 -5.3(10) . . . . ?
C17 C18 C19 C20 2.1(11) . . . . ?
C18 C19 C20 N5 -176.9(8) . . . . ?
C18 C19 C20 C15 4.6(11) . . . . ?
C20 N5 C14 N4 -2.7(10) . . . . ?
C20 N5 C14 C13 -173.0(9) . . . . ?
C20 N5 C21 C22 -84.7(11) . . . . ?
C20 C15 C16 C17 5.2(9) . . . . ?
C21 N5 C14 N4 171.5(8) . . . . ?
C21 N5 C14 C13 1.2(15) . . . . ?
C21 N5 C20 C15 -170.0(7) . . . . ?
C21 N5 C20 C19 11.4(14) . . . . ?
C23 N6 C24 C25 134.4(6) . . . . ?
C23 N6 C34 C35 -95.1(6) . . . . ?
C23 C1 C2 N1 176.6(5) . . . . ?
C24 N6 C23 C1 -75.6(7) . . . . ?
C24 N6 C34 C35 137.5(6) . . . . ?
C25 N7 C26 C27 179.7(7) . . . . ?
C25 N7 C26 C31 0.3(7) . . . . ?
C25 N8 C31 C26 -0.3(9) . . . . ?
C25 N8 C31 C30 -175.5(8) . . . . ?
C25 N8 C32A C33A -103.2(16) . . . . ?
C25 N8 C32B C33B 95.2(14) . . . . ?
C26 N7 C25 N8 -0.5(9) . . . . ?
C26 N7 C25 C24 -171.3(8) . . . . ?
C26 C27 C28 C29 -1.9(9) . . . . ?
C27 C26 C31 N8 -179.5(6) . . . . ?
C27 C26 C31 C30 -3.7(10) . . . . ?
C27 C28 C29 C30 -0.4(11) . . . . ?
C28 C29 C30 C31 0.7(11) . . . . ?
C29 C30 C31 N8 175.9(8) . . . . ?
C29 C30 C31 C26 1.3(11) . . . . ?
C31 N8 C25 N7 0.5(10) . . . . ?
C31 N8 C25 C24 171.4(8) . . . . ?
C31 N8 C32A C33A 98.8(16) . . . . ?
C31 N8 C32B C33B -101.1(13) . . . . ?
C31 C26 C27 C28 3.8(8) . . . . ?
C32A N8 C25 N7 -161.1(10) . . . . ?
C32A N8 C25 C24 9.7(15) . . . . ?
C32A N8 C31 C26 160.7(9) . . . . ?
C32A N8 C31 C30 -14.5(15) . . . . ?
C32B N8 C25 N7 166.5(11) . . . . ?
C32B N8 C25 C24 -22.6(16) . . . . ?
C32B N8 C31 C26 -166.8(10) . . . . ?
C32B N8 C31 C30 18.0(16) . . . . ?
C34 N6 C23 C1 154.1(5) . . . . ?
C34 N6 C24 C25 -101.2(7) . . . . ?
C35 N9 C36 C37 179.3(5) . . . . ?
C35 N9 C36 C41 -1.0(5) . . . . ?
C35 N10 C41 C36 -0.5(5) . . . . ?
C35 N10 C41 C40 180.0(5) . . . . ?
C35 N10 C42 C43 -80.9(7) . . . . ?
C36 N9 C35 N10 0.7(6) . . . . ?
C36 N9 C35 C34 -174.5(6) . . . . ?
C36 C37 C38 C39 -1.5(8) . . . . ?
C37 C36 C41 N10 -179.3(4) . . . . ?
C37 C36 C41 C40 0.3(8) . . . . ?
C37 C38 C39 C40 0.1(9) . . . . ?
C38 C39 C40 C41 1.5(8) . . . . ?
C39 C40 C41 N10 177.8(5) . . . . ?
C39 C40 C41 C36 -1.7(8) . . . . ?
C41 N10 C35 N9 -0.1(6) . . . . ?
C41 N10 C35 C34 175.0(6) . . . . ?
C41 N10 C42 C43 99.3(6) . . . . ?
C41 C36 C37 C38 1.3(7) . . . . ?
C42 N10 C35 N9 -180.0(5) . . . . ?
C42 N10 C35 C34 -4.8(9) . . . . ?
C42 N10 C41 C36 179.3(5) . . . . ?
C42 N10 C41 C40 -0.2(9) . . . . ?
C44 C45 C46A S1 170.0(8) . . . . ?
C44 C45 C46B S1 -167.0(8) . . . . ?
